Materials Data on GaCuTe2 by Materials Project

Abstract

CuGaTe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–Te bond distances ranging from 2.77–2.89 Å. In the second Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–Te bond distances ranging from 2.76–2.87 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ga–Te bond distances ranging from 2.86–2.92 Å. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ga–Te bond distances ranging from 2.86–2.93 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth Te2- site, Te2- is bonded to three Cu1+ and three Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.